solid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQS

• DOI: 10.21105/joss.04623
• Publication Date: 2022-09-23T14:44:27Z
• Authors: Maximilian E. Merkel; Alberto Carta; Sophie Beck; Alexander Hampel
• Keywords: Gray (unit)

Strongly correlated systems are a class of materials whose electronic structure is heavily influenced by the effect electron-electron interactions.In these systems, an effective singleparticle description may not capture many-body effects accurately.Although density functional theory (DFT) plus dynamical mean-field (DMFT) has proven successful in describing strongly electron for over two decades, only very recently ready-to-use software packages have begun to become available, with most scientific research carried out in-house codes developed and used individual groups.Given complexity method, there also question whether users should implement formalism themselves each problem or black-box software, analogous popular DFT packages, would be beneficial community.